3-Dimethylsulfoniopropanoate
PubChem CID: 131664253
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | RRUMKKGRKSSZKY-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 41.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 75.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-dimethylsulfoniopropanoate, hydrochloride |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C5H11ClO2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRUMKKGRKSSZKY-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3-Dimethylsulfoniopropanoate, hydrochloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 170.017 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 170.017 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.66 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3569982 |
| Inchi | InChI=1S/C5H10O2S.ClH/c1-8(2)4-3-5(6)7, /h3-4H2,1-2H3, 1H |
| Smiles | C[S+](C)CCC(=O)[O-].Cl |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients